UCSF

ZINC06092599

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2006 20 No

Popular Name: Bis-1,5-(4-Hydroxyphenyl)-1,4-Pentadien-3-one Bis-1,5-(4-Hydroxyphenyl)-1,4-Pe…

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CAS Numbers: 3654-49-7 , [3654-49-7]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 4.99 -10.19 2 3 0 58 266.296 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 98%min£¨HPLC£© APIChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-3-E Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic Eukaryotes 1800 0.40 ADME/T ≤ 10μM
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.40 ADME/T ≤ 10μM
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 6900 0.36 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 9500 0.35 Functional ≤ 10μM
Z81170-5-O LNCaP (Prostate Carcinoma) (cluster #5 Of 5), Other Other 5800 0.37 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 3900 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81170 Z81170 LNCaP (Prostate Carcinoma) 5800 0.37 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 6900 0.36 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 3900 0.38 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 9500 0.35 Functional ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 1800 0.40 ADME/T ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 2000 0.40 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
Miscellaneous substrates
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

Analogs ( Draw Identity 99% 90% 80% 70% )